GENERAL INFO

Title: 000148481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Br 2 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -677.303015545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2376 1.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4914 -120.2245 -132.4092 19.1583 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -677.303014024 Eh
Zero-point correction 0.245573 Eh
Thermal correction to Energy 0.264130 Eh
Thermal correction to Enthalpy 0.265074 Eh
Thermal correction to Gibbs Free Energy 0.197695 Eh
Sum of electronic and zero-point Energies -677.057441 Eh
Sum of electronic and thermal Energies -677.038884 Eh
Sum of electronic and thermal Enthalpies -677.037940 Eh
Sum of electronic and thermal Free Energies -677.105319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2376 1.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7121 -106.0000 -131.8421 24.5336 0.0003 0.0002

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